Information card for entry 7222975

Structure parameters

• Common name: Hamada_FK113_18_02_15
• Chemical name: 4u
• Formula: C26 H19 Br N4 O5 S
• Calculated formula: C26 H19 Br N4 O5 S
• SMILES: Brc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3n(n2)c2c(n3)ccc(c2)N(=O)=O)cc1.S(C)(C)=O
• Title of publication: Microwave-Assisted Synthesis in Water: First one-pot Synthesis of A novel Class of Polysubstituted Benzo[4,5]imidazo[1,2-b]pyridazines via Intramolecular SNAr
• Authors of publication: Behbehani, Haider; Ibrahim, Hamada Mohamed
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.6551 ± 0.0011 Å
• b: 14.067 ± 0.002 Å
• c: 14.367 ± 0.002 Å
• α: 106.52 ± 0.011°
• β: 100.524 ± 0.012°
• γ: 98.459 ± 0.011°
• Cell volume: 1239.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No